[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone

C22H25BrN6O4 — CID 175680599

IUPAC[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cncnc1)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25BrN6O4/c23-16-9-18(22(31)27-6-2-1-3-7-27)20(19(10-16)29(32)33)26-17-5-4-8-28(13-17)21(30)15-11-24-14-25-12-15/h9-12,14,17,26H,1-8,13H2/t17-/m1/s1
InChIKeyXESRBZJJHQWZGD-QGZVFWFLSA-N
MW517.38 g/mol
LogP3.49
Rot. Bonds5

About [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone

[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 175680599) has the molecular formula C22H25BrN6O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID175680599
Molecular FormulaC22H25BrN6O4
Molecular Weight517.38 g/mol
Exact Mass516.11
IUPAC Name[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cncnc1)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25BrN6O4/c23-16-9-18(22(31)27-6-2-1-3-7-27)20(19(10-16)29(32)33)26-17-5-4-8-28(13-17)21(30)15-11-24-14-25-12-15/h9-12,14,17,26H,1-8,13H2/t17-/m1/s1
InChIKeyXESRBZJJHQWZGD-QGZVFWFLSA-N
XLogP3.49
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 175680599) is [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1cncnc1)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is XESRBZJJHQWZGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25BrN6O4/c23-16-9-18(22(31)27-6-2-1-3-7-27)20(19(10-16)29(32)33)26-17-5-4-8-28(13-17)21(30)15-11-24-14-25-12-15/h9-12,14,17,26H,1-8,13H2/t17-/m1/s1.
What are the key properties of [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone?
[5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 517.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-nitro-2-[[(3R)-1-(pyrimidine-5-carbonyl)piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 175680599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).